6438440 -OEChem-05122419133D 58 62 0 1 0 0 0 0 0999 V2000 0.3913 -0.2605 -2.6943 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 3.7413 1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 3.1800 0.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 -1.9495 -0.3906 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 -0.0751 -1.5375 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.5736 0.9027 -0.0961 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 -1.3840 -0.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9007 -0.0927 0.8289 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 -0.8179 -0.8339 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -0.0445 0.8312 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4365 -0.1546 -0.2315 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2971 -0.7872 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 -0.6351 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 1.4177 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -0.5886 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -0.7193 3.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -0.0872 2.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 0.3435 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 2.2218 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 2.4429 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 -2.2554 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 -1.1414 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -1.1198 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 -1.0249 -2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8666 -1.5675 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 0.9340 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 -1.5191 -1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 -2.8558 2.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 0.3133 -3.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 0.2384 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 4.2825 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 -0.2035 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0538 -0.7345 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 1.6697 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 -2.3063 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 0.1553 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 -1.6318 2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 -0.6856 4.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -0.1030 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 0.9570 3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -0.5542 3.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 -2.8911 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 -1.1176 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -1.0454 -3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8391 -1.9404 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 2.0134 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2735 -1.8732 -2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 -3.9186 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 -2.3516 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 0.9122 -4.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 1.0081 -3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -0.4688 -4.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 3.7344 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 5.3182 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 4.2889 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 0.0898 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8975 -0.1239 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7509 -1.1135 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 20 1 0 0 0 0 2 31 1 0 0 0 0 3 19 2 0 0 0 0 4 22 2 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 30 1 0 0 0 0 8 33 1 0 0 0 0 8 56 1 0 0 0 0 9 32 1 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 20 2 0 0 0 0 14 34 1 0 0 0 0 15 24 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 20 1 0 0 0 0 21 28 2 0 0 0 0 21 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 6438440 > 0.8 > 1 5 4 7 2 6 3 > 44 1 -0.26 10 0.28 11 0.97 12 0.14 13 -0.14 14 -0.29 15 0.1 18 0.12 19 0.62 2 -0.36 20 0.09 21 -0.29 22 0.62 23 -0.15 24 -0.15 25 -0.15 26 -0.11 27 -0.15 28 -0.3 29 0.28 3 -0.57 30 -0.2 31 0.28 32 0.08 33 0.04 34 0.15 35 0.37 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.49 56 0.27 57 0.15 58 0.15 6 -0.47 7 -0.73 8 0.03 9 -0.57 > 5.4 > 13 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 3 12 16 17 hydrophobe 3 8 9 33 cation 5 5 10 11 13 15 rings 5 6 7 11 18 22 rings 5 8 9 30 32 33 rings 6 13 15 23 24 25 27 rings 6 6 10 11 14 19 20 rings > 33 > 1 > 1 > 1 > 0 > 0 > 1 > 5 > 00623E2800000001 > 152.549 > 66.424 > 10076449 9 17274827918372368582 10366900 7 17967811631357925043 10906281 52 18265898154148009536 11421498 54 17823144419282655281 11578080 2 17609811894762618576 12035758 1 16701438092986299322 12236239 1 17821731589479412718 12597179 24 18046911760185474016 12617007 42 18272933825657882360 12741549 16 17131264654345932994 12788726 201 18264220114746393738 13009979 54 17609761020869872898 13149001 5 18189352306131152104 133893 2 17699320898812716760 13583140 156 17970882563107849287 13911987 19 15358850836962207374 15219462 58 17617895238188493394 15324884 4 17414689013807789208 15664445 248 18412823560567735720 16945 1 17841159849027022960 17492 54 16226345737063164206 1813 80 18060147496191847340 19319366 153 17967245382295595098 20691752 17 17751340984271314975 21033648 29 16915642715005104433 22393880 68 18261383473800024455 23419403 2 17260240885931331292 23559900 14 17988637519654303735 3052486 1 18267303123464559985 3380486 77 17916889953372517318 3411729 13 18267014149406762033 376196 1 17762040439111601193 404807 78 16589447473952572019 469060 322 17558297357140122566 484985 159 15619506380427448758 57527293 21 17701509932259331034 6086070 43 18266440046161478541 6669772 16 18263644142130442488 9999458 23 18261662761994582105 > 630.74 9.03 3.18 2.87 14.03 2.99 0.9 -3.68 3.92 -1.8 -2.24 -2.62 -0.35 0.39 > 1411.887 > 335.1 > 2 5 10 $$$$